1-ethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 529611
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(c1cccnc1)N1CCCCC1)C(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-26-19(13-18(24-26)16(2)3)21(27)23-15-20(17-9-8-10-22-14-17)25-11-6-5-7-12-25/h8-10,13-14,16,20H,4-7,11-12,15H2,1-3H3,(H,23,27)
• InChIKey: RTCHSJNNAHJFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3900385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52209276
• LogD (pH = 7.4): 2.1794016
• Log P: 2.562702
• 摩尔折射率: 119.6425 cm^3
• 极化性: 41.402245 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7